一些小修改

2025-11-19 12:23:17 +08:00
parent 95d719cc1e
commit 80ae03c8c1
25 changed files with 2291 additions and 17 deletions
--- a/corner-sharing/utils/analyze_env_st.py
+++ b/corner-sharing/utils/analyze_env_st.py
@@ -205,6 +205,6 @@ def export_envs(envlist, sp='Li', envtype='both', fname=None):
            f.write("Site index " + str(index) + ": " + str(i) + '\n')


-# struct = Structure.from_file("../data/0921/wjy_475.cif")
+# struct = Structure.from_file("../raw/0921/wjy_475.cif")
 # site_info = extract_sites(struct, envtype="both")
 # export_envs(site_info, sp="Li", envtype="both")